[Jmol-developers] Re: NWChemReader

[Miguel <mi...@jm...>]

> Miguel,
>
> I was re-reading some older messages before I delete them. (There have
> been quite a few over the last few days :-),

True=21
> and came across the
> following excerpt of your reply
>
> On Oct 18, 2004, at 8:57 AM, Miguel wrote:
>
>>
>>> If so what were your plans?
>>
>> We need to save the frequency value as the 'name' of the model so that=

>> we
>> can, for example, display it to the user in a pull-down menu.
>
> I had been wondering about this since it seemed that it was something
> that version 9 did do.

Yes

> In the Model class I only see a single field
> modelName to contain this information even though the fact that the
> Model.atoms=5B=5D can store atoms with different modelNumbers (which we=
 do
> to denote that the atoms are really for different models). That all
> seems a bit awkward.

Yes ... this was an unfortunate choice of terms on my part.

There is confusion between a 'Model' ... meaning the contents of a file
... and a 'model' ... meaning one set of atoms within that file.

So the modelName field that you are looking at refers to the 'file'.

We need to come up with another name and I just need to change it.

Q: What do you think of ModelSet ?

Q: Any other suggestions?

> So at the moment I don't see the possibility to allow different names
> for the different models, since there is really only a single Model
> that the ModelReader returns. Maybe the ModelReader should return a
> list of models?

We need to rename the current 'modelName' Then we need to add support for=


String=5B=5D modelNames; // to hold the names of the models

> See I am still getting back to how we're dealing with multiple models.

I was hoping to delay this for a month or two. But if you want to work on=

it let's forge ahead.


Miguel

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